data_51290 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51290 _Entry.Title ; Amide NH assignments of the S221C mutant of the armadillo designed protein A4M4A tagged with the diamagnetic PCS tag Lu-4R4S-DOTA-M7 and their corresponding PCSs upon tagging with the paramagnetic tag Tm-4R4S_DOTA-M7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-24 _Entry.Accession_date 2022-01-24 _Entry.Last_release_date 2022-01-24 _Entry.Original_release_date 2022-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Stefano Cucuzza . . . . 51290 2 Oliver Zerbe . . . . 51290 3 Erich Michel . . . . 51290 4 Andreas Pluckthun . . . . 51290 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51290 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 220 51290 '1H chemical shifts' 219 51290 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-01-30 2022-01-24 update BMRB 'update entry citation' 51290 1 . . 2022-05-31 2022-01-24 original author 'original release' 51290 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51291 'Q92C mutant of A4M4A' 51290 BMRB 51292 'E15C mutant of A4M4A' 51290 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51290 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35657362 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Improved Repeat Protein Stability by Combined Consensus and Computational Protein Design ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 62 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 318 _Citation.Page_last 329 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Erich Michel . . . . 51290 1 2 Stefano Cucuzza . . . . 51290 1 3 Peer Mittl . . . . 51290 1 4 Oliver Zerbe . . . . 51290 1 5 Andreas Pluckthun . . . . 51290 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51290 _Assembly.ID 1 _Assembly.Name 'S221C A4M4A Lu/Tm-4R4S-DOTA-M7 ligand' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; This molecular assembly contains the protein (A4M4A) tagged with the dia- (Lu-) or paramagnetic (Tm) version of the PCS-trigger tag (4R4S-DOTA-M7) without the peptide ligand (KR4). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S221C_A4M4A 1 $entity_1 . . yes native no no . . . 51290 1 2 Lu-4R4S-DOTA-M7 2 $entity_2 . . no native no no . . . 51290 1 3 Tm-4R4S-DOTA-M7 3 $entity_3 . . no native no no . . . 51290 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'covalently coupled to protein via disulfide bond' 51290 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51290 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PDLPKLVKLLKSSNEEILLK ALRALAEIASGGNEQIQAVI DAGALPALVQLLSSPNEQIL QEALWALSNIASGGNEQIQA VIDAGALPALVQLLSSPNEQ ILQEALWALSNIASGGNEQI QAVIDAGALPALVQLLSSPN EQILQEALWALSNIASGGNE QIQAVIDAGALPALVQLLSS PNEQILQEALWALSNIASGG NEQKQAVKEAGALEKLEQLQ CHENEKIQKEAQEALEKLQS H ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 241 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation S221C _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25402.83 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'designed protein, binder for peptides' 51290 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 51290 1 2 . ASP . 51290 1 3 . LEU . 51290 1 4 . PRO . 51290 1 5 . LYS . 51290 1 6 . LEU . 51290 1 7 . VAL . 51290 1 8 . LYS . 51290 1 9 . LEU . 51290 1 10 . LEU . 51290 1 11 . LYS . 51290 1 12 . SER . 51290 1 13 . SER . 51290 1 14 . ASN . 51290 1 15 . GLU . 51290 1 16 . GLU . 51290 1 17 . ILE . 51290 1 18 . LEU . 51290 1 19 . LEU . 51290 1 20 . LYS . 51290 1 21 . ALA . 51290 1 22 . LEU . 51290 1 23 . ARG . 51290 1 24 . ALA . 51290 1 25 . LEU . 51290 1 26 . ALA . 51290 1 27 . GLU . 51290 1 28 . ILE . 51290 1 29 . ALA . 51290 1 30 . SER . 51290 1 31 . GLY . 51290 1 32 . GLY . 51290 1 33 . ASN . 51290 1 34 . GLU . 51290 1 35 . GLN . 51290 1 36 . ILE . 51290 1 37 . GLN . 51290 1 38 . ALA . 51290 1 39 . VAL . 51290 1 40 . ILE . 51290 1 41 . ASP . 51290 1 42 . ALA . 51290 1 43 . GLY . 51290 1 44 . ALA . 51290 1 45 . LEU . 51290 1 46 . PRO . 51290 1 47 . ALA . 51290 1 48 . LEU . 51290 1 49 . VAL . 51290 1 50 . GLN . 51290 1 51 . LEU . 51290 1 52 . LEU . 51290 1 53 . SER . 51290 1 54 . SER . 51290 1 55 . PRO . 51290 1 56 . ASN . 51290 1 57 . GLU . 51290 1 58 . GLN . 51290 1 59 . ILE . 51290 1 60 . LEU . 51290 1 61 . GLN . 51290 1 62 . GLU . 51290 1 63 . ALA . 51290 1 64 . LEU . 51290 1 65 . TRP . 51290 1 66 . ALA . 51290 1 67 . LEU . 51290 1 68 . SER . 51290 1 69 . ASN . 51290 1 70 . ILE . 51290 1 71 . ALA . 51290 1 72 . SER . 51290 1 73 . GLY . 51290 1 74 . GLY . 51290 1 75 . ASN . 51290 1 76 . GLU . 51290 1 77 . GLN . 51290 1 78 . ILE . 51290 1 79 . GLN . 51290 1 80 . ALA . 51290 1 81 . VAL . 51290 1 82 . ILE . 51290 1 83 . ASP . 51290 1 84 . ALA . 51290 1 85 . GLY . 51290 1 86 . ALA . 51290 1 87 . LEU . 51290 1 88 . PRO . 51290 1 89 . ALA . 51290 1 90 . LEU . 51290 1 91 . VAL . 51290 1 92 . GLN . 51290 1 93 . LEU . 51290 1 94 . LEU . 51290 1 95 . SER . 51290 1 96 . SER . 51290 1 97 . PRO . 51290 1 98 . ASN . 51290 1 99 . GLU . 51290 1 100 . GLN . 51290 1 101 . ILE . 51290 1 102 . LEU . 51290 1 103 . GLN . 51290 1 104 . GLU . 51290 1 105 . ALA . 51290 1 106 . LEU . 51290 1 107 . TRP . 51290 1 108 . ALA . 51290 1 109 . LEU . 51290 1 110 . SER . 51290 1 111 . ASN . 51290 1 112 . ILE . 51290 1 113 . ALA . 51290 1 114 . SER . 51290 1 115 . GLY . 51290 1 116 . GLY . 51290 1 117 . ASN . 51290 1 118 . GLU . 51290 1 119 . GLN . 51290 1 120 . ILE . 51290 1 121 . GLN . 51290 1 122 . ALA . 51290 1 123 . VAL . 51290 1 124 . ILE . 51290 1 125 . ASP . 51290 1 126 . ALA . 51290 1 127 . GLY . 51290 1 128 . ALA . 51290 1 129 . LEU . 51290 1 130 . PRO . 51290 1 131 . ALA . 51290 1 132 . LEU . 51290 1 133 . VAL . 51290 1 134 . GLN . 51290 1 135 . LEU . 51290 1 136 . LEU . 51290 1 137 . SER . 51290 1 138 . SER . 51290 1 139 . PRO . 51290 1 140 . ASN . 51290 1 141 . GLU . 51290 1 142 . GLN . 51290 1 143 . ILE . 51290 1 144 . LEU . 51290 1 145 . GLN . 51290 1 146 . GLU . 51290 1 147 . ALA . 51290 1 148 . LEU . 51290 1 149 . TRP . 51290 1 150 . ALA . 51290 1 151 . LEU . 51290 1 152 . SER . 51290 1 153 . ASN . 51290 1 154 . ILE . 51290 1 155 . ALA . 51290 1 156 . SER . 51290 1 157 . GLY . 51290 1 158 . GLY . 51290 1 159 . ASN . 51290 1 160 . GLU . 51290 1 161 . GLN . 51290 1 162 . ILE . 51290 1 163 . GLN . 51290 1 164 . ALA . 51290 1 165 . VAL . 51290 1 166 . ILE . 51290 1 167 . ASP . 51290 1 168 . ALA . 51290 1 169 . GLY . 51290 1 170 . ALA . 51290 1 171 . LEU . 51290 1 172 . PRO . 51290 1 173 . ALA . 51290 1 174 . LEU . 51290 1 175 . VAL . 51290 1 176 . GLN . 51290 1 177 . LEU . 51290 1 178 . LEU . 51290 1 179 . SER . 51290 1 180 . SER . 51290 1 181 . PRO . 51290 1 182 . ASN . 51290 1 183 . GLU . 51290 1 184 . GLN . 51290 1 185 . ILE . 51290 1 186 . LEU . 51290 1 187 . GLN . 51290 1 188 . GLU . 51290 1 189 . ALA . 51290 1 190 . LEU . 51290 1 191 . TRP . 51290 1 192 . ALA . 51290 1 193 . LEU . 51290 1 194 . SER . 51290 1 195 . ASN . 51290 1 196 . ILE . 51290 1 197 . ALA . 51290 1 198 . SER . 51290 1 199 . GLY . 51290 1 200 . GLY . 51290 1 201 . ASN . 51290 1 202 . GLU . 51290 1 203 . GLN . 51290 1 204 . LYS . 51290 1 205 . GLN . 51290 1 206 . ALA . 51290 1 207 . VAL . 51290 1 208 . LYS . 51290 1 209 . GLU . 51290 1 210 . ALA . 51290 1 211 . GLY . 51290 1 212 . ALA . 51290 1 213 . LEU . 51290 1 214 . GLU . 51290 1 215 . LYS . 51290 1 216 . LEU . 51290 1 217 . GLU . 51290 1 218 . GLN . 51290 1 219 . LEU . 51290 1 220 . GLN . 51290 1 221 . CYS . 51290 1 222 . HIS . 51290 1 223 . GLU . 51290 1 224 . ASN . 51290 1 225 . GLU . 51290 1 226 . LYS . 51290 1 227 . ILE . 51290 1 228 . GLN . 51290 1 229 . LYS . 51290 1 230 . GLU . 51290 1 231 . ALA . 51290 1 232 . GLN . 51290 1 233 . GLU . 51290 1 234 . ALA . 51290 1 235 . LEU . 51290 1 236 . GLU . 51290 1 237 . LYS . 51290 1 238 . LEU . 51290 1 239 . GLN . 51290 1 240 . SER . 51290 1 241 . HIS . 51290 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 51290 1 . ASP 2 2 51290 1 . LEU 3 3 51290 1 . PRO 4 4 51290 1 . LYS 5 5 51290 1 . LEU 6 6 51290 1 . VAL 7 7 51290 1 . LYS 8 8 51290 1 . LEU 9 9 51290 1 . LEU 10 10 51290 1 . LYS 11 11 51290 1 . SER 12 12 51290 1 . SER 13 13 51290 1 . ASN 14 14 51290 1 . GLU 15 15 51290 1 . GLU 16 16 51290 1 . ILE 17 17 51290 1 . LEU 18 18 51290 1 . LEU 19 19 51290 1 . LYS 20 20 51290 1 . ALA 21 21 51290 1 . LEU 22 22 51290 1 . ARG 23 23 51290 1 . ALA 24 24 51290 1 . LEU 25 25 51290 1 . ALA 26 26 51290 1 . GLU 27 27 51290 1 . ILE 28 28 51290 1 . ALA 29 29 51290 1 . SER 30 30 51290 1 . GLY 31 31 51290 1 . GLY 32 32 51290 1 . ASN 33 33 51290 1 . GLU 34 34 51290 1 . GLN 35 35 51290 1 . ILE 36 36 51290 1 . GLN 37 37 51290 1 . ALA 38 38 51290 1 . VAL 39 39 51290 1 . ILE 40 40 51290 1 . ASP 41 41 51290 1 . ALA 42 42 51290 1 . GLY 43 43 51290 1 . ALA 44 44 51290 1 . LEU 45 45 51290 1 . PRO 46 46 51290 1 . ALA 47 47 51290 1 . LEU 48 48 51290 1 . VAL 49 49 51290 1 . GLN 50 50 51290 1 . LEU 51 51 51290 1 . LEU 52 52 51290 1 . SER 53 53 51290 1 . SER 54 54 51290 1 . PRO 55 55 51290 1 . ASN 56 56 51290 1 . GLU 57 57 51290 1 . GLN 58 58 51290 1 . ILE 59 59 51290 1 . LEU 60 60 51290 1 . GLN 61 61 51290 1 . GLU 62 62 51290 1 . ALA 63 63 51290 1 . LEU 64 64 51290 1 . TRP 65 65 51290 1 . ALA 66 66 51290 1 . LEU 67 67 51290 1 . SER 68 68 51290 1 . ASN 69 69 51290 1 . ILE 70 70 51290 1 . ALA 71 71 51290 1 . SER 72 72 51290 1 . GLY 73 73 51290 1 . GLY 74 74 51290 1 . ASN 75 75 51290 1 . GLU 76 76 51290 1 . GLN 77 77 51290 1 . ILE 78 78 51290 1 . GLN 79 79 51290 1 . ALA 80 80 51290 1 . VAL 81 81 51290 1 . ILE 82 82 51290 1 . ASP 83 83 51290 1 . ALA 84 84 51290 1 . GLY 85 85 51290 1 . ALA 86 86 51290 1 . LEU 87 87 51290 1 . PRO 88 88 51290 1 . ALA 89 89 51290 1 . LEU 90 90 51290 1 . VAL 91 91 51290 1 . GLN 92 92 51290 1 . LEU 93 93 51290 1 . LEU 94 94 51290 1 . SER 95 95 51290 1 . SER 96 96 51290 1 . PRO 97 97 51290 1 . ASN 98 98 51290 1 . GLU 99 99 51290 1 . GLN 100 100 51290 1 . ILE 101 101 51290 1 . LEU 102 102 51290 1 . GLN 103 103 51290 1 . GLU 104 104 51290 1 . ALA 105 105 51290 1 . LEU 106 106 51290 1 . TRP 107 107 51290 1 . ALA 108 108 51290 1 . LEU 109 109 51290 1 . SER 110 110 51290 1 . ASN 111 111 51290 1 . ILE 112 112 51290 1 . ALA 113 113 51290 1 . SER 114 114 51290 1 . GLY 115 115 51290 1 . GLY 116 116 51290 1 . ASN 117 117 51290 1 . GLU 118 118 51290 1 . GLN 119 119 51290 1 . ILE 120 120 51290 1 . GLN 121 121 51290 1 . ALA 122 122 51290 1 . VAL 123 123 51290 1 . ILE 124 124 51290 1 . ASP 125 125 51290 1 . ALA 126 126 51290 1 . GLY 127 127 51290 1 . ALA 128 128 51290 1 . LEU 129 129 51290 1 . PRO 130 130 51290 1 . ALA 131 131 51290 1 . LEU 132 132 51290 1 . VAL 133 133 51290 1 . GLN 134 134 51290 1 . LEU 135 135 51290 1 . LEU 136 136 51290 1 . SER 137 137 51290 1 . SER 138 138 51290 1 . PRO 139 139 51290 1 . ASN 140 140 51290 1 . GLU 141 141 51290 1 . GLN 142 142 51290 1 . ILE 143 143 51290 1 . LEU 144 144 51290 1 . GLN 145 145 51290 1 . GLU 146 146 51290 1 . ALA 147 147 51290 1 . LEU 148 148 51290 1 . TRP 149 149 51290 1 . ALA 150 150 51290 1 . LEU 151 151 51290 1 . SER 152 152 51290 1 . ASN 153 153 51290 1 . ILE 154 154 51290 1 . ALA 155 155 51290 1 . SER 156 156 51290 1 . GLY 157 157 51290 1 . GLY 158 158 51290 1 . ASN 159 159 51290 1 . GLU 160 160 51290 1 . GLN 161 161 51290 1 . ILE 162 162 51290 1 . GLN 163 163 51290 1 . ALA 164 164 51290 1 . VAL 165 165 51290 1 . ILE 166 166 51290 1 . ASP 167 167 51290 1 . ALA 168 168 51290 1 . GLY 169 169 51290 1 . ALA 170 170 51290 1 . LEU 171 171 51290 1 . PRO 172 172 51290 1 . ALA 173 173 51290 1 . LEU 174 174 51290 1 . VAL 175 175 51290 1 . GLN 176 176 51290 1 . LEU 177 177 51290 1 . LEU 178 178 51290 1 . SER 179 179 51290 1 . SER 180 180 51290 1 . PRO 181 181 51290 1 . ASN 182 182 51290 1 . GLU 183 183 51290 1 . GLN 184 184 51290 1 . ILE 185 185 51290 1 . LEU 186 186 51290 1 . GLN 187 187 51290 1 . GLU 188 188 51290 1 . ALA 189 189 51290 1 . LEU 190 190 51290 1 . TRP 191 191 51290 1 . ALA 192 192 51290 1 . LEU 193 193 51290 1 . SER 194 194 51290 1 . ASN 195 195 51290 1 . ILE 196 196 51290 1 . ALA 197 197 51290 1 . SER 198 198 51290 1 . GLY 199 199 51290 1 . GLY 200 200 51290 1 . ASN 201 201 51290 1 . GLU 202 202 51290 1 . GLN 203 203 51290 1 . LYS 204 204 51290 1 . GLN 205 205 51290 1 . ALA 206 206 51290 1 . VAL 207 207 51290 1 . LYS 208 208 51290 1 . GLU 209 209 51290 1 . ALA 210 210 51290 1 . GLY 211 211 51290 1 . ALA 212 212 51290 1 . LEU 213 213 51290 1 . GLU 214 214 51290 1 . LYS 215 215 51290 1 . LEU 216 216 51290 1 . GLU 217 217 51290 1 . GLN 218 218 51290 1 . LEU 219 219 51290 1 . GLN 220 220 51290 1 . CYS 221 221 51290 1 . HIS 222 222 51290 1 . GLU 223 223 51290 1 . ASN 224 224 51290 1 . GLU 225 225 51290 1 . LYS 226 226 51290 1 . ILE 227 227 51290 1 . GLN 228 228 51290 1 . LYS 229 229 51290 1 . GLU 230 230 51290 1 . ALA 231 231 51290 1 . GLN 232 232 51290 1 . GLU 233 233 51290 1 . ALA 234 234 51290 1 . LEU 235 235 51290 1 . GLU 236 236 51290 1 . LYS 237 237 51290 1 . LEU 238 238 51290 1 . GLN 239 239 51290 1 . SER 240 240 51290 1 . HIS 241 241 51290 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51290 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'none, diamagnetic reference tag' 51290 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51290 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'none, paramagnetic tag' 51290 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51290 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 51290 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51290 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pEM3BT2 . . . 51290 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 51290 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name Lu-4R4S-DOTA-M7 _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula - _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2 _Chem_comp.Entry_ID 51290 _Chem_comp.ID 2 _Chem_comp.Provenance . _Chem_comp.Name Tm-4R4S-DOTA-M7 _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic no _Chem_comp.Formula - _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51290 _Sample.ID 1 _Sample.Name S221C_A4M4A_apo_Lu _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Diamagnetic, without ligand' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S221C_A4M4A '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51290 1 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 51290 1 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51290 1 4 TMSP 'natural abundance' . . . . . . 2 . . mM . . . . 51290 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51290 _Sample.ID 2 _Sample.Name S221C_A4M4A_apo_Tm _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Paramagnetic, without ligand' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S221C_A4M4A '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51290 2 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 51290 2 3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51290 2 4 TMSP 'natural abundance' . . . . . . 2 . . mM . . . . 51290 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51290 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 51290 1 pressure 1 . atm 51290 1 temperature 293 . K 51290 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51290 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51290 1 processing . 51290 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51290 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51290 2 'data analysis' . 51290 2 'peak picking' . 51290 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51290 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details 'equipped with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51290 _Experiment_list.ID 1 _Experiment_list.Details ; A 2D 1H-15N HSQC was recorded for each sample. 3D 1H-15N NOESY were recorded only for diamagnetic samples. Chemical shift assignments were transferred from the non-tagged protein, which was assigned from a combination of triple-resonance spectra and segemntally labelled protein (methodology to be published). ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 3 '3D 1H-15N NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 6 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 7 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51290 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51290 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'TMSP internal reference' _Chem_shift_reference.Details '2 mM TMSP was used to directly reference the proton dimension (0 ppm) and indirectly reference the nitrogen dimension.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMSP protons . . . . ppm 0 internal direct 1 . . . . . 51290 1 N 15 TMSP nitrogen . . . . ppm 0 internal indirect 1 . . . . . 51290 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51290 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name S221C_A4M4A_apo_Lu _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.005 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51290 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51290 1 2 $software_2 . . 51290 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LEU H H 1 8.629 0.002 . . . . . . . 3 LEU H . 51290 1 2 . 1 . 1 3 3 LEU N N 15 124.320 0.005 . . . . . . . 3 LEU N . 51290 1 3 . 1 . 1 5 5 LYS H H 1 7.466 0.002 . . . . . . . 5 LYS H . 51290 1 4 . 1 . 1 5 5 LYS N N 15 117.383 0.005 . . . . . . . 5 LYS N . 51290 1 5 . 1 . 1 6 6 LEU H H 1 7.905 0.002 . . . . . . . 6 LEU H . 51290 1 6 . 1 . 1 6 6 LEU N N 15 119.529 0.005 . . . . . . . 6 LEU N . 51290 1 7 . 1 . 1 7 7 VAL H H 1 8.250 0.002 . . . . . . . 7 VAL H . 51290 1 8 . 1 . 1 7 7 VAL N N 15 115.761 0.005 . . . . . . . 7 VAL N . 51290 1 9 . 1 . 1 8 8 LYS H H 1 7.667 0.002 . . . . . . . 8 LYS H . 51290 1 10 . 1 . 1 8 8 LYS N N 15 120.483 0.005 . . . . . . . 8 LYS N . 51290 1 11 . 1 . 1 9 9 LEU H H 1 7.887 0.002 . . . . . . . 9 LEU H . 51290 1 12 . 1 . 1 9 9 LEU N N 15 120.520 0.005 . . . . . . . 9 LEU N . 51290 1 13 . 1 . 1 10 10 LEU H H 1 7.536 0.002 . . . . . . . 10 LEU H . 51290 1 14 . 1 . 1 10 10 LEU N N 15 116.251 0.005 . . . . . . . 10 LEU N . 51290 1 15 . 1 . 1 11 11 LYS H H 1 7.241 0.002 . . . . . . . 11 LYS H . 51290 1 16 . 1 . 1 11 11 LYS N N 15 114.944 0.005 . . . . . . . 11 LYS N . 51290 1 17 . 1 . 1 12 12 SER H H 1 7.576 0.002 . . . . . . . 12 SER H . 51290 1 18 . 1 . 1 12 12 SER N N 15 115.364 0.005 . . . . . . . 12 SER N . 51290 1 19 . 1 . 1 15 15 GLU H H 1 9.151 0.002 . . . . . . . 15 GLU H . 51290 1 20 . 1 . 1 15 15 GLU N N 15 127.056 0.005 . . . . . . . 15 GLU N . 51290 1 21 . 1 . 1 16 16 GLU H H 1 8.177 0.002 . . . . . . . 16 GLU H . 51290 1 22 . 1 . 1 16 16 GLU N N 15 118.105 0.005 . . . . . . . 16 GLU N . 51290 1 23 . 1 . 1 17 17 ILE H H 1 7.474 0.002 . . . . . . . 17 ILE H . 51290 1 24 . 1 . 1 17 17 ILE N N 15 120.644 0.005 . . . . . . . 17 ILE N . 51290 1 25 . 1 . 1 18 18 LEU H H 1 8.774 0.002 . . . . . . . 18 LEU H . 51290 1 26 . 1 . 1 18 18 LEU N N 15 119.192 0.005 . . . . . . . 18 LEU N . 51290 1 27 . 1 . 1 19 19 LEU H H 1 8.194 0.002 . . . . . . . 19 LEU H . 51290 1 28 . 1 . 1 19 19 LEU N N 15 122.070 0.005 . . . . . . . 19 LEU N . 51290 1 29 . 1 . 1 20 20 LYS H H 1 7.565 0.002 . . . . . . . 20 LYS H . 51290 1 30 . 1 . 1 20 20 LYS N N 15 118.005 0.005 . . . . . . . 20 LYS N . 51290 1 31 . 1 . 1 21 21 ALA H H 1 8.238 0.002 . . . . . . . 21 ALA H . 51290 1 32 . 1 . 1 21 21 ALA N N 15 124.215 0.005 . . . . . . . 21 ALA N . 51290 1 33 . 1 . 1 22 22 LEU H H 1 8.784 0.002 . . . . . . . 22 LEU H . 51290 1 34 . 1 . 1 22 22 LEU N N 15 117.721 0.005 . . . . . . . 22 LEU N . 51290 1 35 . 1 . 1 23 23 ARG H H 1 8.106 0.002 . . . . . . . 23 ARG H . 51290 1 36 . 1 . 1 23 23 ARG N N 15 118.469 0.005 . . . . . . . 23 ARG N . 51290 1 37 . 1 . 1 24 24 ALA H H 1 7.786 0.002 . . . . . . . 24 ALA H . 51290 1 38 . 1 . 1 24 24 ALA N N 15 121.875 0.005 . . . . . . . 24 ALA N . 51290 1 39 . 1 . 1 25 25 LEU H H 1 8.481 0.002 . . . . . . . 25 LEU H . 51290 1 40 . 1 . 1 25 25 LEU N N 15 119.672 0.005 . . . . . . . 25 LEU N . 51290 1 41 . 1 . 1 26 26 ALA H H 1 8.671 0.002 . . . . . . . 26 ALA H . 51290 1 42 . 1 . 1 26 26 ALA N N 15 121.839 0.005 . . . . . . . 26 ALA N . 51290 1 43 . 1 . 1 27 27 GLU H H 1 7.890 0.002 . . . . . . . 27 GLU H . 51290 1 44 . 1 . 1 27 27 GLU N N 15 117.263 0.005 . . . . . . . 27 GLU N . 51290 1 45 . 1 . 1 29 29 ALA H H 1 8.239 0.002 . . . . . . . 29 ALA H . 51290 1 46 . 1 . 1 29 29 ALA N N 15 119.581 0.005 . . . . . . . 29 ALA N . 51290 1 47 . 1 . 1 30 30 SER H H 1 7.491 0.002 . . . . . . . 30 SER H . 51290 1 48 . 1 . 1 30 30 SER N N 15 111.223 0.005 . . . . . . . 30 SER N . 51290 1 49 . 1 . 1 31 31 GLY H H 1 7.918 0.002 . . . . . . . 31 GLY H . 51290 1 50 . 1 . 1 31 31 GLY N N 15 108.626 0.005 . . . . . . . 31 GLY N . 51290 1 51 . 1 . 1 32 32 GLY H H 1 7.999 0.002 . . . . . . . 32 GLY H . 51290 1 52 . 1 . 1 32 32 GLY N N 15 108.648 0.005 . . . . . . . 32 GLY N . 51290 1 53 . 1 . 1 35 35 GLN H H 1 7.791 0.002 . . . . . . . 35 GLN H . 51290 1 54 . 1 . 1 35 35 GLN N N 15 120.538 0.005 . . . . . . . 35 GLN N . 51290 1 55 . 1 . 1 36 36 ILE H H 1 8.199 0.002 . . . . . . . 36 ILE H . 51290 1 56 . 1 . 1 36 36 ILE N N 15 119.683 0.005 . . . . . . . 36 ILE N . 51290 1 57 . 1 . 1 37 37 GLN H H 1 8.198 0.002 . . . . . . . 37 GLN H . 51290 1 58 . 1 . 1 37 37 GLN N N 15 118.089 0.005 . . . . . . . 37 GLN N . 51290 1 59 . 1 . 1 38 38 ALA H H 1 7.619 0.002 . . . . . . . 38 ALA H . 51290 1 60 . 1 . 1 38 38 ALA N N 15 120.801 0.005 . . . . . . . 38 ALA N . 51290 1 61 . 1 . 1 39 39 VAL H H 1 7.815 0.002 . . . . . . . 39 VAL H . 51290 1 62 . 1 . 1 39 39 VAL N N 15 119.362 0.005 . . . . . . . 39 VAL N . 51290 1 63 . 1 . 1 40 40 ILE H H 1 7.952 0.002 . . . . . . . 40 ILE H . 51290 1 64 . 1 . 1 40 40 ILE N N 15 120.083 0.005 . . . . . . . 40 ILE N . 51290 1 65 . 1 . 1 41 41 ASP H H 1 9.498 0.002 . . . . . . . 41 ASP H . 51290 1 66 . 1 . 1 41 41 ASP N N 15 123.768 0.005 . . . . . . . 41 ASP N . 51290 1 67 . 1 . 1 42 42 ALA H H 1 7.608 0.002 . . . . . . . 42 ALA H . 51290 1 68 . 1 . 1 42 42 ALA N N 15 119.537 0.005 . . . . . . . 42 ALA N . 51290 1 69 . 1 . 1 43 43 GLY H H 1 8.133 0.002 . . . . . . . 43 GLY H . 51290 1 70 . 1 . 1 43 43 GLY N N 15 104.549 0.005 . . . . . . . 43 GLY N . 51290 1 71 . 1 . 1 44 44 ALA H H 1 7.246 0.002 . . . . . . . 44 ALA H . 51290 1 72 . 1 . 1 44 44 ALA N N 15 117.536 0.005 . . . . . . . 44 ALA N . 51290 1 73 . 1 . 1 45 45 LEU H H 1 9.285 0.002 . . . . . . . 45 LEU H . 51290 1 74 . 1 . 1 45 45 LEU N N 15 113.819 0.005 . . . . . . . 45 LEU N . 51290 1 75 . 1 . 1 47 47 ALA H H 1 6.868 0.002 . . . . . . . 47 ALA H . 51290 1 76 . 1 . 1 47 47 ALA N N 15 118.766 0.005 . . . . . . . 47 ALA N . 51290 1 77 . 1 . 1 48 48 LEU H H 1 8.191 0.002 . . . . . . . 48 LEU H . 51290 1 78 . 1 . 1 48 48 LEU N N 15 118.090 0.005 . . . . . . . 48 LEU N . 51290 1 79 . 1 . 1 49 49 VAL H H 1 8.392 0.002 . . . . . . . 49 VAL H . 51290 1 80 . 1 . 1 49 49 VAL N N 15 116.064 0.005 . . . . . . . 49 VAL N . 51290 1 81 . 1 . 1 50 50 GLN H H 1 7.791 0.002 . . . . . . . 50 GLN H . 51290 1 82 . 1 . 1 50 50 GLN N N 15 120.275 0.005 . . . . . . . 50 GLN N . 51290 1 83 . 1 . 1 51 51 LEU H H 1 7.734 0.002 . . . . . . . 51 LEU H . 51290 1 84 . 1 . 1 51 51 LEU N N 15 120.135 0.005 . . . . . . . 51 LEU N . 51290 1 85 . 1 . 1 52 52 LEU H H 1 7.545 0.002 . . . . . . . 52 LEU H . 51290 1 86 . 1 . 1 52 52 LEU N N 15 116.984 0.005 . . . . . . . 52 LEU N . 51290 1 87 . 1 . 1 53 53 SER H H 1 7.470 0.002 . . . . . . . 53 SER H . 51290 1 88 . 1 . 1 53 53 SER N N 15 111.158 0.005 . . . . . . . 53 SER N . 51290 1 89 . 1 . 1 54 54 SER H H 1 7.581 0.002 . . . . . . . 54 SER H . 51290 1 90 . 1 . 1 54 54 SER N N 15 118.350 0.005 . . . . . . . 54 SER N . 51290 1 91 . 1 . 1 56 56 ASN H H 1 8.328 0.002 . . . . . . . 56 ASN H . 51290 1 92 . 1 . 1 56 56 ASN N N 15 120.714 0.005 . . . . . . . 56 ASN N . 51290 1 93 . 1 . 1 57 57 GLU H H 1 9.061 0.002 . . . . . . . 57 GLU H . 51290 1 94 . 1 . 1 57 57 GLU N N 15 126.282 0.005 . . . . . . . 57 GLU N . 51290 1 95 . 1 . 1 58 58 GLN H H 1 8.235 0.002 . . . . . . . 58 GLN H . 51290 1 96 . 1 . 1 58 58 GLN N N 15 119.611 0.005 . . . . . . . 58 GLN N . 51290 1 97 . 1 . 1 59 59 ILE H H 1 7.357 0.002 . . . . . . . 59 ILE H . 51290 1 98 . 1 . 1 59 59 ILE N N 15 121.240 0.005 . . . . . . . 59 ILE N . 51290 1 99 . 1 . 1 60 60 LEU H H 1 8.245 0.002 . . . . . . . 60 LEU H . 51290 1 100 . 1 . 1 60 60 LEU N N 15 120.555 0.005 . . . . . . . 60 LEU N . 51290 1 101 . 1 . 1 61 61 GLN H H 1 8.048 0.002 . . . . . . . 61 GLN H . 51290 1 102 . 1 . 1 61 61 GLN N N 15 115.780 0.005 . . . . . . . 61 GLN N . 51290 1 103 . 1 . 1 62 62 GLU H H 1 7.801 0.002 . . . . . . . 62 GLU H . 51290 1 104 . 1 . 1 62 62 GLU N N 15 118.585 0.005 . . . . . . . 62 GLU N . 51290 1 105 . 1 . 1 63 63 ALA H H 1 8.984 0.002 . . . . . . . 63 ALA H . 51290 1 106 . 1 . 1 63 63 ALA N N 15 122.631 0.005 . . . . . . . 63 ALA N . 51290 1 107 . 1 . 1 64 64 LEU H H 1 8.592 0.002 . . . . . . . 64 LEU H . 51290 1 108 . 1 . 1 64 64 LEU N N 15 118.372 0.005 . . . . . . . 64 LEU N . 51290 1 109 . 1 . 1 65 65 TRP H H 1 8.304 0.002 . . . . . . . 65 TRP H . 51290 1 110 . 1 . 1 65 65 TRP N N 15 122.432 0.005 . . . . . . . 65 TRP N . 51290 1 111 . 1 . 1 66 66 ALA H H 1 8.131 0.002 . . . . . . . 66 ALA H . 51290 1 112 . 1 . 1 66 66 ALA N N 15 120.765 0.005 . . . . . . . 66 ALA N . 51290 1 113 . 1 . 1 67 67 LEU H H 1 8.512 0.002 . . . . . . . 67 LEU H . 51290 1 114 . 1 . 1 67 67 LEU N N 15 117.148 0.005 . . . . . . . 67 LEU N . 51290 1 115 . 1 . 1 68 68 SER H H 1 8.956 0.002 . . . . . . . 68 SER H . 51290 1 116 . 1 . 1 68 68 SER N N 15 115.659 0.005 . . . . . . . 68 SER N . 51290 1 117 . 1 . 1 69 69 ASN H H 1 7.746 0.002 . . . . . . . 69 ASN H . 51290 1 118 . 1 . 1 69 69 ASN N N 15 118.961 0.005 . . . . . . . 69 ASN N . 51290 1 119 . 1 . 1 70 70 ILE H H 1 7.978 0.002 . . . . . . . 70 ILE H . 51290 1 120 . 1 . 1 70 70 ILE N N 15 122.768 0.005 . . . . . . . 70 ILE N . 51290 1 121 . 1 . 1 71 71 ALA H H 1 8.125 0.002 . . . . . . . 71 ALA H . 51290 1 122 . 1 . 1 71 71 ALA N N 15 117.579 0.005 . . . . . . . 71 ALA N . 51290 1 123 . 1 . 1 72 72 SER H H 1 7.519 0.002 . . . . . . . 72 SER H . 51290 1 124 . 1 . 1 72 72 SER N N 15 112.129 0.005 . . . . . . . 72 SER N . 51290 1 125 . 1 . 1 73 73 GLY H H 1 7.714 0.002 . . . . . . . 73 GLY H . 51290 1 126 . 1 . 1 73 73 GLY N N 15 108.891 0.005 . . . . . . . 73 GLY N . 51290 1 127 . 1 . 1 74 74 GLY H H 1 7.917 0.002 . . . . . . . 74 GLY H . 51290 1 128 . 1 . 1 74 74 GLY N N 15 105.330 0.005 . . . . . . . 74 GLY N . 51290 1 129 . 1 . 1 75 75 ASN H H 1 8.910 0.002 . . . . . . . 75 ASN H . 51290 1 130 . 1 . 1 75 75 ASN N N 15 118.707 0.005 . . . . . . . 75 ASN N . 51290 1 131 . 1 . 1 76 76 GLU H H 1 9.305 0.002 . . . . . . . 76 GLU H . 51290 1 132 . 1 . 1 76 76 GLU N N 15 118.804 0.005 . . . . . . . 76 GLU N . 51290 1 133 . 1 . 1 77 77 GLN H H 1 7.522 0.002 . . . . . . . 77 GLN H . 51290 1 134 . 1 . 1 77 77 GLN N N 15 122.095 0.005 . . . . . . . 77 GLN N . 51290 1 135 . 1 . 1 78 78 ILE H H 1 8.266 0.002 . . . . . . . 78 ILE H . 51290 1 136 . 1 . 1 78 78 ILE N N 15 119.491 0.005 . . . . . . . 78 ILE N . 51290 1 137 . 1 . 1 79 79 GLN H H 1 8.391 0.002 . . . . . . . 79 GLN H . 51290 1 138 . 1 . 1 79 79 GLN N N 15 118.099 0.005 . . . . . . . 79 GLN N . 51290 1 139 . 1 . 1 80 80 ALA H H 1 7.471 0.002 . . . . . . . 80 ALA H . 51290 1 140 . 1 . 1 80 80 ALA N N 15 120.650 0.005 . . . . . . . 80 ALA N . 51290 1 141 . 1 . 1 81 81 VAL H H 1 7.648 0.002 . . . . . . . 81 VAL H . 51290 1 142 . 1 . 1 81 81 VAL N N 15 119.418 0.005 . . . . . . . 81 VAL N . 51290 1 143 . 1 . 1 82 82 ILE H H 1 7.911 0.002 . . . . . . . 82 ILE H . 51290 1 144 . 1 . 1 82 82 ILE N N 15 120.045 0.005 . . . . . . . 82 ILE N . 51290 1 145 . 1 . 1 83 83 ASP H H 1 9.474 0.002 . . . . . . . 83 ASP H . 51290 1 146 . 1 . 1 83 83 ASP N N 15 123.587 0.005 . . . . . . . 83 ASP N . 51290 1 147 . 1 . 1 84 84 ALA H H 1 7.533 0.002 . . . . . . . 84 ALA H . 51290 1 148 . 1 . 1 84 84 ALA N N 15 119.707 0.005 . . . . . . . 84 ALA N . 51290 1 149 . 1 . 1 85 85 GLY H H 1 8.127 0.002 . . . . . . . 85 GLY H . 51290 1 150 . 1 . 1 85 85 GLY N N 15 104.548 0.005 . . . . . . . 85 GLY N . 51290 1 151 . 1 . 1 86 86 ALA H H 1 7.250 0.002 . . . . . . . 86 ALA H . 51290 1 152 . 1 . 1 86 86 ALA N N 15 117.405 0.005 . . . . . . . 86 ALA N . 51290 1 153 . 1 . 1 87 87 LEU H H 1 9.366 0.002 . . . . . . . 87 LEU H . 51290 1 154 . 1 . 1 87 87 LEU N N 15 113.675 0.005 . . . . . . . 87 LEU N . 51290 1 155 . 1 . 1 89 89 ALA H H 1 6.883 0.002 . . . . . . . 89 ALA H . 51290 1 156 . 1 . 1 89 89 ALA N N 15 118.370 0.005 . . . . . . . 89 ALA N . 51290 1 157 . 1 . 1 90 90 LEU H H 1 8.243 0.002 . . . . . . . 90 LEU H . 51290 1 158 . 1 . 1 90 90 LEU N N 15 118.304 0.005 . . . . . . . 90 LEU N . 51290 1 159 . 1 . 1 91 91 VAL H H 1 8.396 0.002 . . . . . . . 91 VAL H . 51290 1 160 . 1 . 1 91 91 VAL N N 15 116.078 0.005 . . . . . . . 91 VAL N . 51290 1 161 . 1 . 1 92 92 GLN H H 1 7.973 0.002 . . . . . . . 92 GLN H . 51290 1 162 . 1 . 1 92 92 GLN N N 15 130.992 0.005 . . . . . . . 92 GLN N . 51290 1 163 . 1 . 1 93 93 LEU H H 1 7.829 0.002 . . . . . . . 93 LEU H . 51290 1 164 . 1 . 1 93 93 LEU N N 15 130.596 0.005 . . . . . . . 93 LEU N . 51290 1 165 . 1 . 1 95 95 SER H H 1 6.893 0.002 . . . . . . . 95 SER H . 51290 1 166 . 1 . 1 95 95 SER N N 15 111.734 0.005 . . . . . . . 95 SER N . 51290 1 167 . 1 . 1 98 98 ASN H H 1 8.324 0.002 . . . . . . . 98 ASN H . 51290 1 168 . 1 . 1 98 98 ASN N N 15 120.709 0.005 . . . . . . . 98 ASN N . 51290 1 169 . 1 . 1 99 99 GLU H H 1 9.003 0.002 . . . . . . . 99 GLU H . 51290 1 170 . 1 . 1 99 99 GLU N N 15 126.141 0.005 . . . . . . . 99 GLU N . 51290 1 171 . 1 . 1 100 100 GLN H H 1 8.232 0.002 . . . . . . . 100 GLN H . 51290 1 172 . 1 . 1 100 100 GLN N N 15 119.596 0.005 . . . . . . . 100 GLN N . 51290 1 173 . 1 . 1 101 101 ILE H H 1 7.389 0.002 . . . . . . . 101 ILE H . 51290 1 174 . 1 . 1 101 101 ILE N N 15 121.307 0.005 . . . . . . . 101 ILE N . 51290 1 175 . 1 . 1 102 102 LEU H H 1 8.243 0.002 . . . . . . . 102 LEU H . 51290 1 176 . 1 . 1 102 102 LEU N N 15 120.507 0.005 . . . . . . . 102 LEU N . 51290 1 177 . 1 . 1 103 103 GLN H H 1 8.038 0.002 . . . . . . . 103 GLN H . 51290 1 178 . 1 . 1 103 103 GLN N N 15 115.784 0.005 . . . . . . . 103 GLN N . 51290 1 179 . 1 . 1 104 104 GLU H H 1 7.796 0.002 . . . . . . . 104 GLU H . 51290 1 180 . 1 . 1 104 104 GLU N N 15 118.566 0.005 . . . . . . . 104 GLU N . 51290 1 181 . 1 . 1 105 105 ALA H H 1 8.916 0.002 . . . . . . . 105 ALA H . 51290 1 182 . 1 . 1 105 105 ALA N N 15 123.419 0.005 . . . . . . . 105 ALA N . 51290 1 183 . 1 . 1 106 106 LEU H H 1 8.436 0.002 . . . . . . . 106 LEU H . 51290 1 184 . 1 . 1 106 106 LEU N N 15 118.235 0.005 . . . . . . . 106 LEU N . 51290 1 185 . 1 . 1 107 107 TRP H H 1 8.300 0.002 . . . . . . . 107 TRP H . 51290 1 186 . 1 . 1 107 107 TRP N N 15 122.438 0.005 . . . . . . . 107 TRP N . 51290 1 187 . 1 . 1 108 108 ALA H H 1 8.177 0.002 . . . . . . . 108 ALA H . 51290 1 188 . 1 . 1 108 108 ALA N N 15 121.122 0.005 . . . . . . . 108 ALA N . 51290 1 189 . 1 . 1 109 109 LEU H H 1 8.427 0.002 . . . . . . . 109 LEU H . 51290 1 190 . 1 . 1 109 109 LEU N N 15 117.024 0.005 . . . . . . . 109 LEU N . 51290 1 191 . 1 . 1 110 110 SER H H 1 8.833 0.002 . . . . . . . 110 SER H . 51290 1 192 . 1 . 1 110 110 SER N N 15 115.556 0.005 . . . . . . . 110 SER N . 51290 1 193 . 1 . 1 111 111 ASN H H 1 7.902 0.002 . . . . . . . 111 ASN H . 51290 1 194 . 1 . 1 111 111 ASN N N 15 119.553 0.005 . . . . . . . 111 ASN N . 51290 1 195 . 1 . 1 112 112 ILE H H 1 8.079 0.002 . . . . . . . 112 ILE H . 51290 1 196 . 1 . 1 112 112 ILE N N 15 122.764 0.005 . . . . . . . 112 ILE N . 51290 1 197 . 1 . 1 113 113 ALA H H 1 8.134 0.002 . . . . . . . 113 ALA H . 51290 1 198 . 1 . 1 113 113 ALA N N 15 117.552 0.005 . . . . . . . 113 ALA N . 51290 1 199 . 1 . 1 114 114 SER H H 1 7.485 0.002 . . . . . . . 114 SER H . 51290 1 200 . 1 . 1 114 114 SER N N 15 112.187 0.005 . . . . . . . 114 SER N . 51290 1 201 . 1 . 1 115 115 GLY H H 1 7.706 0.002 . . . . . . . 115 GLY H . 51290 1 202 . 1 . 1 115 115 GLY N N 15 109.125 0.005 . . . . . . . 115 GLY N . 51290 1 203 . 1 . 1 116 116 GLY H H 1 7.866 0.002 . . . . . . . 116 GLY H . 51290 1 204 . 1 . 1 116 116 GLY N N 15 105.591 0.005 . . . . . . . 116 GLY N . 51290 1 205 . 1 . 1 118 118 GLU H H 1 9.305 0.002 . . . . . . . 118 GLU H . 51290 1 206 . 1 . 1 118 118 GLU N N 15 118.838 0.005 . . . . . . . 118 GLU N . 51290 1 207 . 1 . 1 119 119 GLN H H 1 7.524 0.002 . . . . . . . 119 GLN H . 51290 1 208 . 1 . 1 119 119 GLN N N 15 122.079 0.005 . . . . . . . 119 GLN N . 51290 1 209 . 1 . 1 120 120 ILE H H 1 8.259 0.002 . . . . . . . 120 ILE H . 51290 1 210 . 1 . 1 120 120 ILE N N 15 119.398 0.005 . . . . . . . 120 ILE N . 51290 1 211 . 1 . 1 121 121 GLN H H 1 8.386 0.002 . . . . . . . 121 GLN H . 51290 1 212 . 1 . 1 121 121 GLN N N 15 118.120 0.005 . . . . . . . 121 GLN N . 51290 1 213 . 1 . 1 122 122 ALA H H 1 7.469 0.002 . . . . . . . 122 ALA H . 51290 1 214 . 1 . 1 122 122 ALA N N 15 120.679 0.005 . . . . . . . 122 ALA N . 51290 1 215 . 1 . 1 123 123 VAL H H 1 7.652 0.002 . . . . . . . 123 VAL H . 51290 1 216 . 1 . 1 123 123 VAL N N 15 119.430 0.005 . . . . . . . 123 VAL N . 51290 1 217 . 1 . 1 124 124 ILE H H 1 7.935 0.002 . . . . . . . 124 ILE H . 51290 1 218 . 1 . 1 124 124 ILE N N 15 119.859 0.005 . . . . . . . 124 ILE N . 51290 1 219 . 1 . 1 125 125 ASP H H 1 9.467 0.002 . . . . . . . 125 ASP H . 51290 1 220 . 1 . 1 125 125 ASP N N 15 123.571 0.005 . . . . . . . 125 ASP N . 51290 1 221 . 1 . 1 126 126 ALA H H 1 7.533 0.002 . . . . . . . 126 ALA H . 51290 1 222 . 1 . 1 126 126 ALA N N 15 119.756 0.005 . . . . . . . 126 ALA N . 51290 1 223 . 1 . 1 127 127 GLY H H 1 8.132 0.002 . . . . . . . 127 GLY H . 51290 1 224 . 1 . 1 127 127 GLY N N 15 104.537 0.005 . . . . . . . 127 GLY N . 51290 1 225 . 1 . 1 128 128 ALA H H 1 7.129 0.002 . . . . . . . 128 ALA H . 51290 1 226 . 1 . 1 128 128 ALA N N 15 117.082 0.005 . . . . . . . 128 ALA N . 51290 1 227 . 1 . 1 129 129 LEU H H 1 9.365 0.002 . . . . . . . 129 LEU H . 51290 1 228 . 1 . 1 129 129 LEU N N 15 113.673 0.005 . . . . . . . 129 LEU N . 51290 1 229 . 1 . 1 131 131 ALA H H 1 6.867 0.002 . . . . . . . 131 ALA H . 51290 1 230 . 1 . 1 131 131 ALA N N 15 118.748 0.005 . . . . . . . 131 ALA N . 51290 1 231 . 1 . 1 132 132 LEU H H 1 8.184 0.002 . . . . . . . 132 LEU H . 51290 1 232 . 1 . 1 132 132 LEU N N 15 118.082 0.005 . . . . . . . 132 LEU N . 51290 1 233 . 1 . 1 133 133 VAL H H 1 8.394 0.002 . . . . . . . 133 VAL H . 51290 1 234 . 1 . 1 133 133 VAL N N 15 116.071 0.005 . . . . . . . 133 VAL N . 51290 1 235 . 1 . 1 134 134 GLN H H 1 7.611 0.002 . . . . . . . 134 GLN H . 51290 1 236 . 1 . 1 134 134 GLN N N 15 119.530 0.005 . . . . . . . 134 GLN N . 51290 1 237 . 1 . 1 137 137 SER H H 1 6.924 0.002 . . . . . . . 137 SER H . 51290 1 238 . 1 . 1 137 137 SER N N 15 111.523 0.005 . . . . . . . 137 SER N . 51290 1 239 . 1 . 1 138 138 SER H H 1 7.574 0.002 . . . . . . . 138 SER H . 51290 1 240 . 1 . 1 138 138 SER N N 15 118.157 0.005 . . . . . . . 138 SER N . 51290 1 241 . 1 . 1 139 139 PRO N N 15 119.568 0.005 . . . . . . . 139 PRO N . 51290 1 242 . 1 . 1 140 140 ASN H H 1 8.327 0.002 . . . . . . . 140 ASN H . 51290 1 243 . 1 . 1 140 140 ASN N N 15 120.619 0.005 . . . . . . . 140 ASN N . 51290 1 244 . 1 . 1 141 141 GLU H H 1 9.005 0.002 . . . . . . . 141 GLU H . 51290 1 245 . 1 . 1 141 141 GLU N N 15 126.096 0.005 . . . . . . . 141 GLU N . 51290 1 246 . 1 . 1 142 142 GLN H H 1 8.203 0.002 . . . . . . . 142 GLN H . 51290 1 247 . 1 . 1 142 142 GLN N N 15 119.695 0.005 . . . . . . . 142 GLN N . 51290 1 248 . 1 . 1 143 143 ILE H H 1 7.392 0.002 . . . . . . . 143 ILE H . 51290 1 249 . 1 . 1 143 143 ILE N N 15 121.314 0.005 . . . . . . . 143 ILE N . 51290 1 250 . 1 . 1 144 144 LEU H H 1 8.241 0.002 . . . . . . . 144 LEU H . 51290 1 251 . 1 . 1 144 144 LEU N N 15 120.586 0.005 . . . . . . . 144 LEU N . 51290 1 252 . 1 . 1 145 145 GLN H H 1 7.992 0.002 . . . . . . . 145 GLN H . 51290 1 253 . 1 . 1 145 145 GLN N N 15 115.737 0.005 . . . . . . . 145 GLN N . 51290 1 254 . 1 . 1 146 146 GLU H H 1 7.798 0.002 . . . . . . . 146 GLU H . 51290 1 255 . 1 . 1 146 146 GLU N N 15 118.617 0.005 . . . . . . . 146 GLU N . 51290 1 256 . 1 . 1 147 147 ALA H H 1 8.926 0.002 . . . . . . . 147 ALA H . 51290 1 257 . 1 . 1 147 147 ALA N N 15 123.406 0.005 . . . . . . . 147 ALA N . 51290 1 258 . 1 . 1 148 148 LEU H H 1 8.444 0.002 . . . . . . . 148 LEU H . 51290 1 259 . 1 . 1 148 148 LEU N N 15 118.140 0.005 . . . . . . . 148 LEU N . 51290 1 260 . 1 . 1 149 149 TRP H H 1 8.294 0.002 . . . . . . . 149 TRP H . 51290 1 261 . 1 . 1 149 149 TRP N N 15 122.425 0.005 . . . . . . . 149 TRP N . 51290 1 262 . 1 . 1 150 150 ALA H H 1 8.177 0.002 . . . . . . . 150 ALA H . 51290 1 263 . 1 . 1 150 150 ALA N N 15 121.082 0.005 . . . . . . . 150 ALA N . 51290 1 264 . 1 . 1 151 151 LEU H H 1 8.427 0.002 . . . . . . . 151 LEU H . 51290 1 265 . 1 . 1 151 151 LEU N N 15 116.941 0.005 . . . . . . . 151 LEU N . 51290 1 266 . 1 . 1 152 152 SER H H 1 8.832 0.002 . . . . . . . 152 SER H . 51290 1 267 . 1 . 1 152 152 SER N N 15 115.559 0.005 . . . . . . . 152 SER N . 51290 1 268 . 1 . 1 153 153 ASN H H 1 8.021 0.002 . . . . . . . 153 ASN H . 51290 1 269 . 1 . 1 153 153 ASN N N 15 119.062 0.005 . . . . . . . 153 ASN N . 51290 1 270 . 1 . 1 154 154 ILE H H 1 8.006 0.002 . . . . . . . 154 ILE H . 51290 1 271 . 1 . 1 154 154 ILE N N 15 122.545 0.005 . . . . . . . 154 ILE N . 51290 1 272 . 1 . 1 155 155 ALA H H 1 8.396 0.002 . . . . . . . 155 ALA H . 51290 1 273 . 1 . 1 155 155 ALA N N 15 118.112 0.005 . . . . . . . 155 ALA N . 51290 1 274 . 1 . 1 156 156 SER H H 1 7.407 0.002 . . . . . . . 156 SER H . 51290 1 275 . 1 . 1 156 156 SER N N 15 112.566 0.005 . . . . . . . 156 SER N . 51290 1 276 . 1 . 1 157 157 GLY H H 1 7.715 0.002 . . . . . . . 157 GLY H . 51290 1 277 . 1 . 1 157 157 GLY N N 15 108.907 0.005 . . . . . . . 157 GLY N . 51290 1 278 . 1 . 1 158 158 GLY H H 1 7.810 0.002 . . . . . . . 158 GLY H . 51290 1 279 . 1 . 1 158 158 GLY N N 15 105.061 0.005 . . . . . . . 158 GLY N . 51290 1 280 . 1 . 1 160 160 GLU H H 1 9.305 0.002 . . . . . . . 160 GLU H . 51290 1 281 . 1 . 1 160 160 GLU N N 15 118.826 0.005 . . . . . . . 160 GLU N . 51290 1 282 . 1 . 1 161 161 GLN H H 1 7.556 0.002 . . . . . . . 161 GLN H . 51290 1 283 . 1 . 1 161 161 GLN N N 15 122.139 0.005 . . . . . . . 161 GLN N . 51290 1 284 . 1 . 1 162 162 ILE H H 1 8.258 0.002 . . . . . . . 162 ILE H . 51290 1 285 . 1 . 1 162 162 ILE N N 15 119.340 0.005 . . . . . . . 162 ILE N . 51290 1 286 . 1 . 1 163 163 GLN H H 1 8.436 0.002 . . . . . . . 163 GLN H . 51290 1 287 . 1 . 1 163 163 GLN N N 15 118.217 0.005 . . . . . . . 163 GLN N . 51290 1 288 . 1 . 1 164 164 ALA H H 1 7.471 0.002 . . . . . . . 164 ALA H . 51290 1 289 . 1 . 1 164 164 ALA N N 15 120.693 0.005 . . . . . . . 164 ALA N . 51290 1 290 . 1 . 1 165 165 VAL H H 1 7.611 0.002 . . . . . . . 165 VAL H . 51290 1 291 . 1 . 1 165 165 VAL N N 15 119.559 0.005 . . . . . . . 165 VAL N . 51290 1 292 . 1 . 1 166 166 ILE H H 1 7.992 0.002 . . . . . . . 166 ILE H . 51290 1 293 . 1 . 1 166 166 ILE N N 15 120.195 0.005 . . . . . . . 166 ILE N . 51290 1 294 . 1 . 1 167 167 ASP H H 1 9.488 0.002 . . . . . . . 167 ASP H . 51290 1 295 . 1 . 1 167 167 ASP N N 15 123.768 0.005 . . . . . . . 167 ASP N . 51290 1 296 . 1 . 1 168 168 ALA H H 1 7.530 0.002 . . . . . . . 168 ALA H . 51290 1 297 . 1 . 1 168 168 ALA N N 15 119.757 0.005 . . . . . . . 168 ALA N . 51290 1 298 . 1 . 1 169 169 GLY H H 1 8.129 0.002 . . . . . . . 169 GLY H . 51290 1 299 . 1 . 1 169 169 GLY N N 15 104.516 0.005 . . . . . . . 169 GLY N . 51290 1 300 . 1 . 1 170 170 ALA H H 1 7.118 0.002 . . . . . . . 170 ALA H . 51290 1 301 . 1 . 1 170 170 ALA N N 15 116.962 0.005 . . . . . . . 170 ALA N . 51290 1 302 . 1 . 1 171 171 LEU H H 1 9.390 0.002 . . . . . . . 171 LEU H . 51290 1 303 . 1 . 1 171 171 LEU N N 15 113.290 0.005 . . . . . . . 171 LEU N . 51290 1 304 . 1 . 1 173 173 ALA H H 1 6.810 0.002 . . . . . . . 173 ALA H . 51290 1 305 . 1 . 1 173 173 ALA N N 15 118.639 0.005 . . . . . . . 173 ALA N . 51290 1 306 . 1 . 1 174 174 LEU H H 1 8.178 0.002 . . . . . . . 174 LEU H . 51290 1 307 . 1 . 1 174 174 LEU N N 15 118.023 0.005 . . . . . . . 174 LEU N . 51290 1 308 . 1 . 1 175 175 VAL H H 1 8.432 0.002 . . . . . . . 175 VAL H . 51290 1 309 . 1 . 1 175 175 VAL N N 15 116.043 0.005 . . . . . . . 175 VAL N . 51290 1 310 . 1 . 1 176 176 GLN H H 1 7.794 0.002 . . . . . . . 176 GLN H . 51290 1 311 . 1 . 1 176 176 GLN N N 15 120.263 0.005 . . . . . . . 176 GLN N . 51290 1 312 . 1 . 1 177 177 LEU H H 1 7.798 0.002 . . . . . . . 177 LEU H . 51290 1 313 . 1 . 1 177 177 LEU N N 15 120.156 0.005 . . . . . . . 177 LEU N . 51290 1 314 . 1 . 1 178 178 LEU H H 1 7.549 0.002 . . . . . . . 178 LEU H . 51290 1 315 . 1 . 1 178 178 LEU N N 15 116.978 0.005 . . . . . . . 178 LEU N . 51290 1 316 . 1 . 1 179 179 SER H H 1 7.473 0.002 . . . . . . . 179 SER H . 51290 1 317 . 1 . 1 179 179 SER N N 15 111.224 0.005 . . . . . . . 179 SER N . 51290 1 318 . 1 . 1 180 180 SER H H 1 7.647 0.002 . . . . . . . 180 SER H . 51290 1 319 . 1 . 1 180 180 SER N N 15 118.334 0.005 . . . . . . . 180 SER N . 51290 1 320 . 1 . 1 182 182 ASN H H 1 8.330 0.002 . . . . . . . 182 ASN H . 51290 1 321 . 1 . 1 182 182 ASN N N 15 120.693 0.005 . . . . . . . 182 ASN N . 51290 1 322 . 1 . 1 183 183 GLU H H 1 9.062 0.002 . . . . . . . 183 GLU H . 51290 1 323 . 1 . 1 183 183 GLU N N 15 126.278 0.005 . . . . . . . 183 GLU N . 51290 1 324 . 1 . 1 184 184 GLN H H 1 8.242 0.002 . . . . . . . 184 GLN H . 51290 1 325 . 1 . 1 184 184 GLN N N 15 119.589 0.005 . . . . . . . 184 GLN N . 51290 1 326 . 1 . 1 185 185 ILE H H 1 7.371 0.002 . . . . . . . 185 ILE H . 51290 1 327 . 1 . 1 185 185 ILE N N 15 121.223 0.005 . . . . . . . 185 ILE N . 51290 1 328 . 1 . 1 186 186 LEU H H 1 8.240 0.002 . . . . . . . 186 LEU H . 51290 1 329 . 1 . 1 186 186 LEU N N 15 120.548 0.005 . . . . . . . 186 LEU N . 51290 1 330 . 1 . 1 187 187 GLN H H 1 7.900 0.002 . . . . . . . 187 GLN H . 51290 1 331 . 1 . 1 187 187 GLN N N 15 115.661 0.005 . . . . . . . 187 GLN N . 51290 1 332 . 1 . 1 188 188 GLU H H 1 7.789 0.002 . . . . . . . 188 GLU H . 51290 1 333 . 1 . 1 188 188 GLU N N 15 118.578 0.005 . . . . . . . 188 GLU N . 51290 1 334 . 1 . 1 189 189 ALA H H 1 8.898 0.002 . . . . . . . 189 ALA H . 51290 1 335 . 1 . 1 189 189 ALA N N 15 123.534 0.005 . . . . . . . 189 ALA N . 51290 1 336 . 1 . 1 190 190 LEU H H 1 8.405 0.002 . . . . . . . 190 LEU H . 51290 1 337 . 1 . 1 190 190 LEU N N 15 119.129 0.005 . . . . . . . 190 LEU N . 51290 1 338 . 1 . 1 191 191 TRP H H 1 8.359 0.002 . . . . . . . 191 TRP H . 51290 1 339 . 1 . 1 191 191 TRP N N 15 121.595 0.005 . . . . . . . 191 TRP N . 51290 1 340 . 1 . 1 192 192 ALA H H 1 8.176 0.002 . . . . . . . 192 ALA H . 51290 1 341 . 1 . 1 192 192 ALA N N 15 121.048 0.005 . . . . . . . 192 ALA N . 51290 1 342 . 1 . 1 193 193 LEU H H 1 8.426 0.002 . . . . . . . 193 LEU H . 51290 1 343 . 1 . 1 193 193 LEU N N 15 116.959 0.005 . . . . . . . 193 LEU N . 51290 1 344 . 1 . 1 194 194 SER H H 1 8.853 0.002 . . . . . . . 194 SER H . 51290 1 345 . 1 . 1 194 194 SER N N 15 114.986 0.005 . . . . . . . 194 SER N . 51290 1 346 . 1 . 1 195 195 ASN H H 1 7.905 0.002 . . . . . . . 195 ASN H . 51290 1 347 . 1 . 1 195 195 ASN N N 15 119.456 0.005 . . . . . . . 195 ASN N . 51290 1 348 . 1 . 1 196 196 ILE H H 1 8.045 0.002 . . . . . . . 196 ILE H . 51290 1 349 . 1 . 1 196 196 ILE N N 15 123.151 0.005 . . . . . . . 196 ILE N . 51290 1 350 . 1 . 1 197 197 ALA H H 1 8.130 0.002 . . . . . . . 197 ALA H . 51290 1 351 . 1 . 1 197 197 ALA N N 15 117.573 0.005 . . . . . . . 197 ALA N . 51290 1 352 . 1 . 1 198 198 SER H H 1 7.522 0.002 . . . . . . . 198 SER H . 51290 1 353 . 1 . 1 198 198 SER N N 15 112.144 0.005 . . . . . . . 198 SER N . 51290 1 354 . 1 . 1 199 199 GLY H H 1 8.009 0.002 . . . . . . . 199 GLY H . 51290 1 355 . 1 . 1 199 199 GLY N N 15 108.745 0.005 . . . . . . . 199 GLY N . 51290 1 356 . 1 . 1 200 200 GLY H H 1 7.939 0.002 . . . . . . . 200 GLY H . 51290 1 357 . 1 . 1 200 200 GLY N N 15 104.467 0.005 . . . . . . . 200 GLY N . 51290 1 358 . 1 . 1 201 201 ASN H H 1 8.775 0.002 . . . . . . . 201 ASN H . 51290 1 359 . 1 . 1 201 201 ASN N N 15 119.199 0.005 . . . . . . . 201 ASN N . 51290 1 360 . 1 . 1 202 202 GLU H H 1 9.491 0.002 . . . . . . . 202 GLU H . 51290 1 361 . 1 . 1 202 202 GLU N N 15 119.002 0.005 . . . . . . . 202 GLU N . 51290 1 362 . 1 . 1 203 203 GLN H H 1 7.416 0.002 . . . . . . . 203 GLN H . 51290 1 363 . 1 . 1 203 203 GLN N N 15 121.454 0.005 . . . . . . . 203 GLN N . 51290 1 364 . 1 . 1 204 204 LYS H H 1 8.368 0.002 . . . . . . . 204 LYS H . 51290 1 365 . 1 . 1 204 204 LYS N N 15 118.408 0.005 . . . . . . . 204 LYS N . 51290 1 366 . 1 . 1 205 205 GLN H H 1 8.408 0.002 . . . . . . . 205 GLN H . 51290 1 367 . 1 . 1 205 205 GLN N N 15 118.008 0.005 . . . . . . . 205 GLN N . 51290 1 368 . 1 . 1 206 206 ALA H H 1 7.480 0.002 . . . . . . . 206 ALA H . 51290 1 369 . 1 . 1 206 206 ALA N N 15 121.550 0.005 . . . . . . . 206 ALA N . 51290 1 370 . 1 . 1 207 207 VAL H H 1 7.596 0.002 . . . . . . . 207 VAL H . 51290 1 371 . 1 . 1 207 207 VAL N N 15 118.760 0.005 . . . . . . . 207 VAL N . 51290 1 372 . 1 . 1 208 208 LYS H H 1 7.911 0.002 . . . . . . . 208 LYS H . 51290 1 373 . 1 . 1 208 208 LYS N N 15 118.944 0.005 . . . . . . . 208 LYS N . 51290 1 374 . 1 . 1 209 209 GLU H H 1 8.856 0.002 . . . . . . . 209 GLU H . 51290 1 375 . 1 . 1 209 209 GLU N N 15 121.396 0.005 . . . . . . . 209 GLU N . 51290 1 376 . 1 . 1 210 210 ALA H H 1 7.436 0.002 . . . . . . . 210 ALA H . 51290 1 377 . 1 . 1 210 210 ALA N N 15 118.952 0.005 . . . . . . . 210 ALA N . 51290 1 378 . 1 . 1 211 211 GLY H H 1 7.828 0.002 . . . . . . . 211 GLY H . 51290 1 379 . 1 . 1 211 211 GLY N N 15 104.112 0.005 . . . . . . . 211 GLY N . 51290 1 380 . 1 . 1 212 212 ALA H H 1 7.083 0.002 . . . . . . . 212 ALA H . 51290 1 381 . 1 . 1 212 212 ALA N N 15 117.065 0.005 . . . . . . . 212 ALA N . 51290 1 382 . 1 . 1 213 213 LEU H H 1 8.990 0.002 . . . . . . . 213 LEU H . 51290 1 383 . 1 . 1 213 213 LEU N N 15 116.393 0.005 . . . . . . . 213 LEU N . 51290 1 384 . 1 . 1 214 214 GLU H H 1 8.374 0.002 . . . . . . . 214 GLU H . 51290 1 385 . 1 . 1 214 214 GLU N N 15 116.845 0.005 . . . . . . . 214 GLU N . 51290 1 386 . 1 . 1 215 215 LYS H H 1 6.830 0.002 . . . . . . . 215 LYS H . 51290 1 387 . 1 . 1 215 215 LYS N N 15 115.723 0.005 . . . . . . . 215 LYS N . 51290 1 388 . 1 . 1 216 216 LEU H H 1 8.468 0.002 . . . . . . . 216 LEU H . 51290 1 389 . 1 . 1 216 216 LEU N N 15 119.972 0.005 . . . . . . . 216 LEU N . 51290 1 390 . 1 . 1 217 217 GLU H H 1 8.377 0.002 . . . . . . . 217 GLU H . 51290 1 391 . 1 . 1 217 217 GLU N N 15 117.276 0.005 . . . . . . . 217 GLU N . 51290 1 392 . 1 . 1 218 218 GLN H H 1 7.437 0.002 . . . . . . . 218 GLN H . 51290 1 393 . 1 . 1 218 218 GLN N N 15 118.905 0.005 . . . . . . . 218 GLN N . 51290 1 394 . 1 . 1 219 219 LEU H H 1 7.918 0.002 . . . . . . . 219 LEU H . 51290 1 395 . 1 . 1 219 219 LEU N N 15 119.894 0.005 . . . . . . . 219 LEU N . 51290 1 396 . 1 . 1 220 220 GLN H H 1 7.495 0.002 . . . . . . . 220 GLN H . 51290 1 397 . 1 . 1 220 220 GLN N N 15 116.452 0.005 . . . . . . . 220 GLN N . 51290 1 398 . 1 . 1 221 221 CYS H H 1 7.593 0.002 . . . . . . . 221 CYS H . 51290 1 399 . 1 . 1 221 221 CYS N N 15 110.710 0.005 . . . . . . . 221 CYS N . 51290 1 400 . 1 . 1 222 222 HIS H H 1 7.637 0.002 . . . . . . . 222 HIS H . 51290 1 401 . 1 . 1 222 222 HIS N N 15 124.475 0.005 . . . . . . . 222 HIS N . 51290 1 402 . 1 . 1 223 223 GLU H H 1 8.046 0.002 . . . . . . . 223 GLU H . 51290 1 403 . 1 . 1 223 223 GLU N N 15 124.159 0.005 . . . . . . . 223 GLU N . 51290 1 404 . 1 . 1 224 224 ASN H H 1 11.693 0.002 . . . . . . . 224 ASN H . 51290 1 405 . 1 . 1 224 224 ASN N N 15 124.865 0.005 . . . . . . . 224 ASN N . 51290 1 406 . 1 . 1 225 225 GLU H H 1 9.105 0.002 . . . . . . . 225 GLU H . 51290 1 407 . 1 . 1 225 225 GLU N N 15 127.924 0.005 . . . . . . . 225 GLU N . 51290 1 408 . 1 . 1 226 226 LYS H H 1 8.211 0.002 . . . . . . . 226 LYS H . 51290 1 409 . 1 . 1 226 226 LYS N N 15 119.663 0.005 . . . . . . . 226 LYS N . 51290 1 410 . 1 . 1 227 227 ILE H H 1 7.233 0.002 . . . . . . . 227 ILE H . 51290 1 411 . 1 . 1 227 227 ILE N N 15 120.436 0.005 . . . . . . . 227 ILE N . 51290 1 412 . 1 . 1 228 228 GLN H H 1 8.107 0.002 . . . . . . . 228 GLN H . 51290 1 413 . 1 . 1 228 228 GLN N N 15 118.492 0.005 . . . . . . . 228 GLN N . 51290 1 414 . 1 . 1 229 229 LYS H H 1 7.785 0.002 . . . . . . . 229 LYS H . 51290 1 415 . 1 . 1 229 229 LYS N N 15 117.688 0.005 . . . . . . . 229 LYS N . 51290 1 416 . 1 . 1 230 230 GLU H H 1 8.065 0.002 . . . . . . . 230 GLU H . 51290 1 417 . 1 . 1 230 230 GLU N N 15 119.406 0.005 . . . . . . . 230 GLU N . 51290 1 418 . 1 . 1 231 231 ALA H H 1 8.987 0.002 . . . . . . . 231 ALA H . 51290 1 419 . 1 . 1 231 231 ALA N N 15 122.619 0.005 . . . . . . . 231 ALA N . 51290 1 420 . 1 . 1 232 232 GLN H H 1 8.366 0.002 . . . . . . . 232 GLN H . 51290 1 421 . 1 . 1 232 232 GLN N N 15 118.254 0.005 . . . . . . . 232 GLN N . 51290 1 422 . 1 . 1 233 233 GLU H H 1 8.203 0.002 . . . . . . . 233 GLU H . 51290 1 423 . 1 . 1 233 233 GLU N N 15 119.657 0.005 . . . . . . . 233 GLU N . 51290 1 424 . 1 . 1 234 234 ALA H H 1 8.195 0.002 . . . . . . . 234 ALA H . 51290 1 425 . 1 . 1 234 234 ALA N N 15 122.104 0.005 . . . . . . . 234 ALA N . 51290 1 426 . 1 . 1 235 235 LEU H H 1 8.363 0.002 . . . . . . . 235 LEU H . 51290 1 427 . 1 . 1 235 235 LEU N N 15 118.190 0.005 . . . . . . . 235 LEU N . 51290 1 428 . 1 . 1 236 236 GLU H H 1 8.069 0.002 . . . . . . . 236 GLU H . 51290 1 429 . 1 . 1 236 236 GLU N N 15 118.871 0.005 . . . . . . . 236 GLU N . 51290 1 430 . 1 . 1 237 237 LYS H H 1 7.796 0.002 . . . . . . . 237 LYS H . 51290 1 431 . 1 . 1 237 237 LYS N N 15 118.778 0.005 . . . . . . . 237 LYS N . 51290 1 432 . 1 . 1 238 238 LEU H H 1 7.819 0.002 . . . . . . . 238 LEU H . 51290 1 433 . 1 . 1 238 238 LEU N N 15 117.178 0.005 . . . . . . . 238 LEU N . 51290 1 434 . 1 . 1 239 239 GLN H H 1 7.698 0.002 . . . . . . . 239 GLN H . 51290 1 435 . 1 . 1 239 239 GLN N N 15 116.396 0.005 . . . . . . . 239 GLN N . 51290 1 436 . 1 . 1 240 240 SER H H 1 7.787 0.002 . . . . . . . 240 SER H . 51290 1 437 . 1 . 1 240 240 SER N N 15 115.345 0.005 . . . . . . . 240 SER N . 51290 1 438 . 1 . 1 241 241 HIS H H 1 8.245 0.002 . . . . . . . 241 HIS H . 51290 1 439 . 1 . 1 241 241 HIS N N 15 125.776 0.005 . . . . . . . 241 HIS N . 51290 1 stop_ save_ #################################### # Chemical shift isotope effects # #################################### save_chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Sf_category chem_shift_isotope_effect _Chem_shift_isotope_effect_list.Sf_framecode chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Entry_ID 51290 _Chem_shift_isotope_effect_list.ID 1 _Chem_shift_isotope_effect_list.Name S221C_A4M4A_apo_Tm _Chem_shift_isotope_effect_list.Sample_condition_list_ID 1 _Chem_shift_isotope_effect_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_isotope_effect_list.Chem_shift_reference_ID . _Chem_shift_isotope_effect_list.Chem_shift_reference_label . _Chem_shift_isotope_effect_list.Isotope_effect_type na _Chem_shift_isotope_effect_list.Isotope_effect_val_units ppm _Chem_shift_isotope_effect_list.Details ; Pseudocontact shifts (PCSs) triggered by the paramagnetic tag Tm-4R4S_DOTA-M7 coupled to the introduced Cys in the sample without ligand. ; _Chem_shift_isotope_effect_list.Text_data_format text _Chem_shift_isotope_effect_list.Text_data ; 3 H 0.00600 0.005 5 H 0.00900 0.005 6 H 0.00100 0.005 7 H 0.00900 0.005 8 H 0.01000 0.005 9 H 0.00700 0.005 10 H -0.05600 0.005 11 H 0.00600 0.005 12 H 0.00100 0.005 15 H 0.00500 0.005 17 H -0.01700 0.005 18 H 0.01100 0.005 19 H 0.03800 0.005 20 H 0.01000 0.005 21 H 0.01400 0.005 23 H 0.00900 0.005 24 H 0.01700 0.005 25 H 0.01500 0.005 26 H 0.01600 0.005 27 H 0.02700 0.005 31 H 0.02200 0.005 32 H 0.03600 0.005 38 H 0.01600 0.005 39 H 0.01200 0.005 41 H -0.00900 0.005 42 H -0.02000 0.005 43 H -0.01100 0.005 44 H 0.00400 0.005 45 H -0.00600 0.005 64 H 0.01000 0.005 65 H 0.00700 0.005 66 H 0.01400 0.005 67 H 0.01400 0.005 68 H 0.01200 0.005 69 H 0.01100 0.005 70 H 0.00700 0.005 71 H 0.00900 0.005 73 H -0.03000 0.005 74 H 0.01200 0.005 75 H 0.00700 0.005 76 H 0.00600 0.005 77 H 0.03900 0.005 83 H -0.02300 0.005 84 H -0.01600 0.005 85 H -0.01200 0.005 86 H -0.13900 0.005 87 H -0.03100 0.005 89 H -0.01300 0.005 90 H -0.07300 0.005 91 H -0.04100 0.005 99 H 0.01500 0.005 102 H 0.03600 0.005 103 H 0.02400 0.005 104 H 0.01900 0.005 105 H 0.00600 0.005 106 H 0.00700 0.005 107 H 0.02500 0.005 108 H 0.01400 0.005 109 H -0.01100 0.005 110 H -0.00400 0.005 111 H 0.00500 0.005 112 H -0.01800 0.005 115 H 0.01400 0.005 116 H -0.04100 0.005 125 H -0.11500 0.005 126 H -0.09100 0.005 127 H -0.10200 0.005 128 H -0.12500 0.005 129 H -0.12600 0.005 131 H -0.10300 0.005 132 H -0.12000 0.005 140 H 0.04000 0.005 141 H 0.11100 0.005 142 H 0.09000 0.005 143 H 0.04600 0.005 144 H 0.08700 0.005 147 H 0.01800 0.005 148 H 0.03900 0.005 149 H 0.02600 0.005 150 H -0.00400 0.005 151 H -0.07700 0.005 152 H -0.09300 0.005 157 H -0.17700 0.005 158 H -0.19300 0.005 160 H -0.25600 0.005 161 H -0.26800 0.005 163 H -0.33400 0.005 164 H -0.27600 0.005 166 H -0.41400 0.005 167 H -0.32000 0.005 168 H -0.28800 0.005 169 H -0.32400 0.005 170 H -0.32100 0.005 171 H -0.43900 0.005 173 H -0.27200 0.005 174 H -0.31600 0.005 175 H -0.48100 0.005 177 H -0.22200 0.005 182 H 0.51100 0.005 183 H 0.61700 0.005 184 H 0.43900 0.005 185 H 0.33200 0.005 186 H 0.51600 0.005 189 H 0.14400 0.005 190 H 0.17600 0.005 192 H -0.10800 0.005 193 H -0.31400 0.005 194 H -0.42500 0.005 199 H -0.65900 0.005 200 H -0.58600 0.005 203 H -0.69300 0.005 204 H -1.01900 0.005 205 H -1.23000 0.005 206 H -0.93700 0.005 207 H -1.06900 0.005 208 H -1.57500 0.005 210 H -1.21100 0.005 211 H -1.54200 0.005 212 H -1.73700 0.005 213 H -2.99100 0.005 215 H -1.78400 0.005 237 H -2.08800 0.005 238 H -2.62400 0.005 239 H -3.42100 0.005 241 H -0.00100 0.005 3 N 0.00700 0.005 5 N 0.01000 0.005 6 N 0.00100 0.005 7 N 0.01100 0.005 8 N 0.01100 0.005 9 N 0.00800 0.005 10 N -0.06400 0.005 11 N 0.01100 0.005 12 N 0.00100 0.005 15 N 0.00500 0.005 17 N -0.01900 0.005 18 N 0.01600 0.005 19 N 0.03900 0.005 20 N 0.00900 0.005 21 N 0.01500 0.005 23 N 0.00900 0.005 24 N 0.01500 0.005 25 N 0.01400 0.005 26 N 0.01500 0.005 27 N 0.03200 0.005 31 N 0.02200 0.005 32 N 0.03400 0.005 38 N 0.01500 0.005 39 N 0.01100 0.005 41 N -0.01000 0.005 42 N -0.01700 0.005 43 N -0.01200 0.005 44 N 0.00400 0.005 45 N -0.00500 0.005 64 N 0.01100 0.005 65 N 0.00800 0.005 66 N 0.01500 0.005 67 N 0.01600 0.005 68 N 0.01300 0.005 69 N 0.01300 0.005 70 N 0.00600 0.005 71 N 0.01000 0.005 73 N -0.02700 0.005 74 N 0.01300 0.005 75 N 0.00700 0.005 76 N 0.00700 0.005 77 N 0.03700 0.005 83 N -0.02100 0.005 84 N -0.01700 0.005 85 N -0.01100 0.005 86 N -0.21300 0.005 87 N -0.02600 0.005 89 N -0.01200 0.005 90 N -0.07900 0.005 91 N -0.03600 0.005 99 N 0.01700 0.005 102 N 0.03700 0.005 103 N 0.02600 0.005 104 N 0.02200 0.005 105 N 0.00500 0.005 106 N 0.00800 0.005 107 N 0.02200 0.005 108 N 0.01400 0.005 109 N -0.01300 0.005 110 N -0.00400 0.005 111 N 0.00400 0.005 112 N -0.02000 0.005 115 N 0.01600 0.005 116 N -0.04000 0.005 125 N -0.10600 0.005 126 N -0.10000 0.005 127 N -0.09800 0.005 128 N -0.13700 0.005 129 N -0.13500 0.005 131 N -0.12000 0.005 132 N -0.13500 0.005 140 N 0.03800 0.005 141 N 0.10800 0.005 142 N 0.09000 0.005 143 N 0.04500 0.005 144 N 0.07100 0.005 147 N 0.01800 0.005 148 N 0.04100 0.005 149 N 0.03000 0.005 150 N -0.00400 0.005 151 N -0.09100 0.005 152 N -0.10300 0.005 157 N -0.15100 0.005 158 N -0.19600 0.005 160 N -0.29300 0.005 161 N -0.23000 0.005 163 N -0.32700 0.005 164 N -0.26400 0.005 166 N -0.38400 0.005 167 N -0.34400 0.005 168 N -0.26300 0.005 169 N -0.33500 0.005 170 N -0.36500 0.005 171 N -0.52200 0.005 173 N -0.23200 0.005 174 N -0.37300 0.005 175 N -0.52200 0.005 177 N -0.26300 0.005 182 N 0.44300 0.005 183 N 0.65100 0.005 184 N 0.46700 0.005 185 N 0.28600 0.005 186 N 0.51800 0.005 189 N 0.12800 0.005 190 N 0.12000 0.005 192 N -0.13500 0.005 193 N -0.34500 0.005 194 N -0.54600 0.005 199 N -0.55300 0.005 200 N -0.59400 0.005 203 N -0.66800 0.005 204 N -0.83800 0.005 205 N -1.39900 0.005 206 N -0.94800 0.005 207 N -0.92700 0.005 208 N -1.65100 0.005 210 N -1.15200 0.005 211 N -1.51500 0.005 212 N -1.85200 0.005 213 N -3.19400 0.005 215 N -1.60700 0.005 237 N -2.31100 0.005 238 N -2.55000 0.005 239 N -3.28000 0.005 241 N -0.00100 0.005 ; loop_ _Isotope_effect_experiment.Experiment_ID _Isotope_effect_experiment.Experiment_name _Isotope_effect_experiment.Sample_ID _Isotope_effect_experiment.Sample_label _Isotope_effect_experiment.Sample_state _Isotope_effect_experiment.Entry_ID _Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID 2 '2D 1H-15N HSQC' . . . 51290 1 3 '3D 1H-15N NOESY' . . . 51290 1 stop_ loop_ _Isotope_effect_software.Software_ID _Isotope_effect_software.Software_label _Isotope_effect_software.Method_ID _Isotope_effect_software.Method_label _Isotope_effect_software.Entry_ID _Isotope_effect_software.Chem_shift_isotope_effect_list_ID 1 $software_1 . . 51290 1 2 $software_2 . . 51290 1 stop_ save_